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All results from a given calculation for CFClCFCl (cis-1,2-dichloro-1,2-difluoroethylene)

using model chemistry: M06-2X/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/cc-pVTZ
 hartrees
Energy at 0K-1196.270543
Energy at 298.15K-1196.271184
HF Energy-1196.270543
Nuclear repulsion energy353.705201
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at M06-2X/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1806 1725 17.95      
2 A1 1219 1164 324.27      
3 A1 588 562 0.28      
4 A1 335 320 2.77      
5 A1 171 163 1.13      
6 A2 591 564 0.00      
7 A2 152 145 0.00      
8 B1 353 337 0.40      
9 B2 1260 1203 32.69      
10 B2 997 952 170.23      
11 B2 441 421 0.55      
12 B2 420 401 0.31      

Unscaled Zero Point Vibrational Energy (zpe) 4165.0 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 3978.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at M06-2X/cc-pVTZ
ABC
0.10347 0.06336 0.03930

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.662 0.415
C2 0.000 -0.662 0.415
F3 0.000 1.325 1.561
F4 0.000 -1.325 1.561
Cl5 0.000 1.643 -0.973
Cl6 0.000 -1.643 -0.973

Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C11.32481.32372.29441.69962.6911
C21.32482.29441.32372.69111.6996
F31.32372.29442.65102.55383.9028
F42.29441.32372.65103.90282.5538
Cl51.69962.69112.55383.90283.2857
Cl62.69111.69963.90282.55383.2857

picture of cis-1,2-dichloro-1,2-difluoroethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 120.061 C1 C2 Cl6 125.230
C2 C1 F3 120.061 C2 C1 Cl5 125.230
F3 C1 Cl5 114.709 F4 C2 Cl6 114.709
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.145      
2 C 0.145      
3 F -0.127      
4 F -0.127      
5 Cl -0.018      
6 Cl -0.018      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.915 0.915
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -45.262 0.000 0.000
y 0.000 -45.695 0.000
z 0.000 0.000 -46.173
Traceless
 xyz
x 0.672 0.000 0.000
y 0.000 0.022 0.000
z 0.000 0.000 -0.694
Polar
3z2-r2-1.388
x2-y20.433
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.151 0.000 0.000
y 0.000 9.179 0.000
z 0.000 0.000 7.291


<r2> (average value of r2) Å2
<r2> 235.324
(<r2>)1/2 15.340